Potential Energy Curves for the Low-Lying Electronic States of KLi with Fock Space Coupled Cluster Method

Musiał, Monika; Motyl, Anna; Skupin, Patrycja; Kucharski, S.

doi:10.1016/bs.aiq.2015.05.001

Cited by 10 publications

(3 citation statements)

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“…Recently − we studied dissociation process via the CC theory − for the alkali metal diatomics. The correct description of the potential energy curves (PECs) for the single bond is still a challenge for quantum chemistry methods, , since the homolytic dissociation of a single bond results in the disintegration of the closed-shell molecule into open-shell fragments.…”

Section: Introductionmentioning

confidence: 99%

Potential Energy Curves for the Low-Lying Electronic States of K₂⁺ from ab Initio Calculations with All Electrons Correlated

2017

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The electron affinity (EA) calculations based on the equation-of-motion coupled cluster method proved to be an efficient scheme in the treatment of potential energy curves (PECs) for alkali molecular ions, Me. The EA approach provides description of states obtained by an attachment of one electron to the reference, which for the Me is a doubly ionized Me system. The latter has a very concrete advantage in the calculations of the PECs, since it dissociates into the closed-shell fragments (Me → Me + Me); hence, the restricted Hartree-Fock reference can be used in the whole range of interatomic distances. In this work accurate PECs and spectroscopic constants are obtained for the six lowest-lying electronic states of the K ion. The relativistic effects are included by adding appropriate terms of the Douglas-Kroll Hamiltonian to the one-electron integrals.

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Section: Introductionmentioning

confidence: 99%

Potential Energy Curves for the Low-Lying Electronic States of K₂⁺ from ab Initio Calculations with All Electrons Correlated

2017

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“…Author 53 3.783 -774 152.92 21823 Musiał 2016 (theory) 26 3.770 -876 163.93 21914 Al-dossary 2014 (theory) 25 3.837 -836 23865 Dardouri 2012 (theory) 22 3.773 -918 22616 It is observed that the semi-classical treatment overestimates the line widths for the broadest levels. Thus, the differences between the results become significant when the energy of quasi-bound levels approaches the top of the barrier.…”

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confidence: 99%

“…Also the electronic structure of KLi has been investigated by treating the K and Li atoms with the non-empirical relativistic effective core potentials 25 . Very recently, the multireference coupled cluster method (MRCC) has been used to calculate 10 low-lying states of KLi 26 .…”

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confidence: 99%

Electronic structure and rovibrational predissociation of the 2¹Π state in KLi

Jasik

Kozicki

Kilich

et al. 2018

Phys. Chem. Chem. Phys.

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Adiabatic potential energy curves of the 31Σ+, 33Σ+, 21Π and 23Π states correlating for large internuclear distance with the K(4s) + Li(2p) atomic asymptote were calculated. Very good agreement between the calculated and the experimental curve of the 21Π state allowed for a reliable description of the dissociation process through a small (∼20 cm-1 for J = 0) potential energy barrier. The barrier supports several rovibrational quasi-bound states and explicit time evolution of these states via the time-dependent nuclear Schrödinger equation, showed that the state populations decay exponentially in time. We were able to precisely describe the time-dependent dissociation process of several rovibrational levels and found that our calculated spectrum match very well with the assigned experimental spectrum. Moreover, our approach is able to predict the positions of previously unassigned lines, particularly in the case of their low intensity.

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Potential Energy Curves of NaK Molecule from All-Electron Multireference-Coupled Cluster Calculations

Musiał

Skupin

Motyl

2016

Advances in Quantum Chemistry

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Potential Energy Curves for the Low-Lying Electronic States of KLi with Fock Space Coupled Cluster Method

Cited by 10 publications

References 58 publications

Potential Energy Curves for the Low-Lying Electronic States of K₂⁺ from ab Initio Calculations with All Electrons Correlated

Potential Energy Curves for the Low-Lying Electronic States of K₂⁺ from ab Initio Calculations with All Electrons Correlated

Electronic structure and rovibrational predissociation of the 2¹Π state in KLi

Potential Energy Curves of NaK Molecule from All-Electron Multireference-Coupled Cluster Calculations

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Potential Energy Curves for the Low-Lying Electronic States of KLi with Fock Space Coupled Cluster Method

Cited by 10 publications

References 58 publications

Potential Energy Curves for the Low-Lying Electronic States of K2+ from ab Initio Calculations with All Electrons Correlated

Potential Energy Curves for the Low-Lying Electronic States of K2+ from ab Initio Calculations with All Electrons Correlated

Electronic structure and rovibrational predissociation of the 21Π state in KLi

Potential Energy Curves of NaK Molecule from All-Electron Multireference-Coupled Cluster Calculations

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Potential Energy Curves for the Low-Lying Electronic States of K₂⁺ from ab Initio Calculations with All Electrons Correlated

Potential Energy Curves for the Low-Lying Electronic States of K₂⁺ from ab Initio Calculations with All Electrons Correlated

Electronic structure and rovibrational predissociation of the 2¹Π state in KLi